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United States Patent | 6,061,636 |
Horlbeck | May 9, 2000 |
A computer-implemented method and apparatus are provided for the generation and representation of combinatorial chemical libraries produced by a series of chemical reaction stages, each stage involving a multiplicity of simultaneous chemical reactions utilizing a set of potential synthons. The disclosed method and apparatus are implemented when one or more of the potential synthons are omitted from certain reactions during one or more of the reaction stages.
Inventors: | Horlbeck; Eric (Plainsboro, NJ) |
Assignee: | Pharmacopeia, Inc. (Cranbury, NJ) |
Appl. No.: | 812417 |
Filed: | March 6, 1997 |
Current U.S. Class: | 702/22; 702/27; 702/30; 702/32; 703/11 |
Intern'l Class: | G01N 035/00 |
Field of Search: | 702/22,23,27,30-32,FOR 115-FOR 119 364/528.01,528.03,528.04,578 435/6,7.94,7.1 436/56,43 422/187-189,141 530/333,334 536/25.3,25.31,25.32-25.34 434/278,279,281 700/266,268,269 395/500.32 |
5463564 | Oct., 1995 | Agrafiotis et al. | 364/528. |
5565324 | Oct., 1996 | Still et al. | 435/6. |
5573905 | Nov., 1996 | Lerner et al. | 435/6. |
5587471 | Dec., 1996 | Cook et al. | 556/25. |
5663046 | Sep., 1997 | Baldwin et al. | 435/6. |
5723598 | Mar., 1998 | Lerner et al. | 536/25. |
5770455 | Jun., 1998 | Cargill et al. | 530/334. |
Foreign Patent Documents | |||
WO94/08051 | Apr., 1994 | WO. |
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TABLE 1 ______________________________________ Lipophilicity (in general a desirable range for the lipophilicity of finished compounds is between 0 and 5) Hydrogen Bonding Ability (measured by the number of heteroatoms) Molecular Weight (the molecular weight of the most preferred finished compounds is less than 700) Diversity of Atom Descriptors (a library of finished compounds should not be concentrated in a particular class along any of the commonly used atom-pair or atom-torsion descriptors, but rather should make up a diverse set) Polyaromatics (are generally undesirable in a library of finished compounds because they are considered to be cancer-causing agents) Anilines (are generally undesirable in a library of finished compounds because they are typically toxic) ______________________________________
______________________________________ /* Rule 1 */ IF (target library lipophilicity .gtoreq. X) THEN select synthons whose lipophilicity .gtoreq. f(X) /* Rule 2 */ f(X) = X ______________________________________